2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile

C21H20N6O3 — CID 18209813

IUPAC2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)ccc21
InChIInChI=1S/C21H20N6O3/c1-2-27-17-4-3-15(12-16(17)24-19(28)21(27)30)20(29)26-9-7-25(8-10-26)18-11-14(13-22)5-6-23-18/h3-6,11-12H,2,7-10H2,1H3,(H,24,28)
InChIKeyBZHNPQXEZVMHQQ-UHFFFAOYSA-N
MW404.43 g/mol
LogP0.94
Rot. Bonds3

About 2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile

2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 18209813) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID18209813
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)ccc21
InChIInChI=1S/C21H20N6O3/c1-2-27-17-4-3-15(12-16(17)24-19(28)21(27)30)20(29)26-9-7-25(8-10-26)18-11-14(13-22)5-6-23-18/h3-6,11-12H,2,7-10H2,1H3,(H,24,28)
InChIKeyBZHNPQXEZVMHQQ-UHFFFAOYSA-N
XLogP0.94
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile (CID 18209813) is 2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile is CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)ccc21.
What is the InChIKey of 2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is BZHNPQXEZVMHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-2-27-17-4-3-15(12-16(17)24-19(28)21(27)30)20(29)26-9-7-25(8-10-26)18-11-14(13-22)5-6-23-18/h3-6,11-12H,2,7-10H2,1H3,(H,24,28).
What are the key properties of 2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 18209813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).